2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C24H30N6O2 — CID 118043265

IUPAC2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)cc3)n2)C1
InChIInChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKeySOHHRLZEAIOYKA-SFHVURJKSA-N
MW434.54 g/mol
LogP2.80
Rot. Bonds7

About 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118043265) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118043265
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)cc3)n2)C1
InChIInChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1
InChIKeySOHHRLZEAIOYKA-SFHVURJKSA-N
XLogP2.80
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
AF-DX-384
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3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
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Propizepine
CID 112029
Dipyridodiazepinone deriv. 21
CID 463148
6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 69284028
N,N-dimethyl-2-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10645210
N,N-dimethyl-2-[3-[4-(2-propylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10764021
4-fluoro-N-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]benzamide
CID 11741442
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-((S)-7-Acryloylamino-5-aza-spiro[2.4]hept-5-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038240

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118043265) is 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)cc3)n2)C1.
What is the InChIKey of 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is SOHHRLZEAIOYKA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-2-22(31)26-18-12-15-30(16-18)21-11-10-20(23(25)32)24(28-21)27-17-6-8-19(9-7-17)29-13-4-3-5-14-29/h2,6-11,18H,1,3-5,12-16H2,(H2,25,32)(H,26,31)(H,27,28)/t18-/m0/s1.
What are the key properties of 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118043265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).